Structural and Electrochemical Consequences of Sodium in the Transition-Metal Layer of O′3-Na3Ni1.5TeO6

Nicholas S. Grundish; Ieuan D. Seymour; Yutao Li; Jean Baptiste Sand; Graeme Henkelman; Claude Delmas; John B. Goodenough

doi:10.1021/acs.chemmater.0c03248

Structural and Electrochemical Consequences of Sodium in the Transition-Metal Layer of O′3-Na₃Ni_1.5TeO₆

Nicholas S. Grundish^* (Corresponding Author), Ieuan D. Seymour, Yutao Li, Jean Baptiste Sand, Graeme Henkelman, Claude Delmas, John B. Goodenough^*

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

14 Citations (Scopus)

Abstract

Sodium layered oxide cathodes for rechargeable batteries suffer from Na+ ordering and transition-metal layer gliding that lead to several plateaus in their voltage profile. This characteristic hinders their competitiveness as a viable option for commercial rechargeable batteries. In O′3-layered Na3Ni1.5TeO6 (Na5/6[Na1/6Ni3/6Te2/6]O2), Rietveld refinement and solid-state nuclear magnetic resonance spectroscopy show that there is sodium in the transition-metal layer. This sodium within the transition-metal layer provides cation disorder that suppresses Na+ ordering in the adjacent sodium layers upon electrochemical insertion/extraction of sodium. Although this material shows a reversible O′3 to P′3 phase transition, its voltage versus composition profile is typical of traditional lithium layered compounds that have found commercial success. A Ni2+/3+ redox couple of 3.45 V versus Na+/Na is observed with a specific capacity as high as 100 mAh g-1 on the first discharge at a C/20 rate. This material shows good retention of specific capacity, and its rate of sodium insertion/extraction can be as high as a 2C-rating with particle sizes on the order of several micrometers. The structural nuances of this material and their electrochemical implications will serve as guidelines for designing novel sodium layered oxide cathodes.

Original language	English
Pages (from-to)	10035-10044
Number of pages	10
Journal	Chemistry of Materials
Volume	32
Issue number	23
Early online date	17 Nov 2020
DOIs	https://doi.org/10.1021/acs.chemmater.0c03248
Publication status	Published - 8 Dec 2020

Bibliographical note

Funding Information:
J.B.G. and G.H. acknowledge the support of the Robert A. Welch Foundation, Houston, Texas (grant nos. F-1066 and F-1841). N.S.G. acknowledges financial support by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under Award No. DE-SC0005397. NMR spectra were collected on a Bruker Avance III HD 400 MHz spectrometer funded by NSF grant CHE-1626211. The authors acknowledge Dr. Mengyu Yan and Prof. Jihui Yang for their assistance in obtaining the in situ X-ray diffraction data and Steve Sorey for his assistance during NMR data acquisition.

Publisher Copyright:
© 2020 American Chemical Society

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title = "Structural and Electrochemical Consequences of Sodium in the Transition-Metal Layer of O′3-Na3Ni1.5TeO6",

abstract = "Sodium layered oxide cathodes for rechargeable batteries suffer from Na+ ordering and transition-metal layer gliding that lead to several plateaus in their voltage profile. This characteristic hinders their competitiveness as a viable option for commercial rechargeable batteries. In O′3-layered Na3Ni1.5TeO6 (Na5/6[Na1/6Ni3/6Te2/6]O2), Rietveld refinement and solid-state nuclear magnetic resonance spectroscopy show that there is sodium in the transition-metal layer. This sodium within the transition-metal layer provides cation disorder that suppresses Na+ ordering in the adjacent sodium layers upon electrochemical insertion/extraction of sodium. Although this material shows a reversible O′3 to P′3 phase transition, its voltage versus composition profile is typical of traditional lithium layered compounds that have found commercial success. A Ni2+/3+ redox couple of 3.45 V versus Na+/Na is observed with a specific capacity as high as 100 mAh g-1 on the first discharge at a C/20 rate. This material shows good retention of specific capacity, and its rate of sodium insertion/extraction can be as high as a 2C-rating with particle sizes on the order of several micrometers. The structural nuances of this material and their electrochemical implications will serve as guidelines for designing novel sodium layered oxide cathodes.",

author = "Grundish, {Nicholas S.} and Seymour, {Ieuan D.} and Yutao Li and Sand, {Jean Baptiste} and Graeme Henkelman and Claude Delmas and Goodenough, {John B.}",

note = "Funding Information: J.B.G. and G.H. acknowledge the support of the Robert A. Welch Foundation, Houston, Texas (grant nos. F-1066 and F-1841). N.S.G. acknowledges financial support by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under Award No. DE-SC0005397. NMR spectra were collected on a Bruker Avance III HD 400 MHz spectrometer funded by NSF grant CHE-1626211. The authors acknowledge Dr. Mengyu Yan and Prof. Jihui Yang for their assistance in obtaining the in situ X-ray diffraction data and Steve Sorey for his assistance during NMR data acquisition. Publisher Copyright: {\textcopyright} 2020 American Chemical Society",

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AU - Henkelman, Graeme

AU - Delmas, Claude

AU - Goodenough, John B.

N1 - Funding Information: J.B.G. and G.H. acknowledge the support of the Robert A. Welch Foundation, Houston, Texas (grant nos. F-1066 and F-1841). N.S.G. acknowledges financial support by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under Award No. DE-SC0005397. NMR spectra were collected on a Bruker Avance III HD 400 MHz spectrometer funded by NSF grant CHE-1626211. The authors acknowledge Dr. Mengyu Yan and Prof. Jihui Yang for their assistance in obtaining the in situ X-ray diffraction data and Steve Sorey for his assistance during NMR data acquisition. Publisher Copyright: © 2020 American Chemical Society

PY - 2020/12/8

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N2 - Sodium layered oxide cathodes for rechargeable batteries suffer from Na+ ordering and transition-metal layer gliding that lead to several plateaus in their voltage profile. This characteristic hinders their competitiveness as a viable option for commercial rechargeable batteries. In O′3-layered Na3Ni1.5TeO6 (Na5/6[Na1/6Ni3/6Te2/6]O2), Rietveld refinement and solid-state nuclear magnetic resonance spectroscopy show that there is sodium in the transition-metal layer. This sodium within the transition-metal layer provides cation disorder that suppresses Na+ ordering in the adjacent sodium layers upon electrochemical insertion/extraction of sodium. Although this material shows a reversible O′3 to P′3 phase transition, its voltage versus composition profile is typical of traditional lithium layered compounds that have found commercial success. A Ni2+/3+ redox couple of 3.45 V versus Na+/Na is observed with a specific capacity as high as 100 mAh g-1 on the first discharge at a C/20 rate. This material shows good retention of specific capacity, and its rate of sodium insertion/extraction can be as high as a 2C-rating with particle sizes on the order of several micrometers. The structural nuances of this material and their electrochemical implications will serve as guidelines for designing novel sodium layered oxide cathodes.

AB - Sodium layered oxide cathodes for rechargeable batteries suffer from Na+ ordering and transition-metal layer gliding that lead to several plateaus in their voltage profile. This characteristic hinders their competitiveness as a viable option for commercial rechargeable batteries. In O′3-layered Na3Ni1.5TeO6 (Na5/6[Na1/6Ni3/6Te2/6]O2), Rietveld refinement and solid-state nuclear magnetic resonance spectroscopy show that there is sodium in the transition-metal layer. This sodium within the transition-metal layer provides cation disorder that suppresses Na+ ordering in the adjacent sodium layers upon electrochemical insertion/extraction of sodium. Although this material shows a reversible O′3 to P′3 phase transition, its voltage versus composition profile is typical of traditional lithium layered compounds that have found commercial success. A Ni2+/3+ redox couple of 3.45 V versus Na+/Na is observed with a specific capacity as high as 100 mAh g-1 on the first discharge at a C/20 rate. This material shows good retention of specific capacity, and its rate of sodium insertion/extraction can be as high as a 2C-rating with particle sizes on the order of several micrometers. The structural nuances of this material and their electrochemical implications will serve as guidelines for designing novel sodium layered oxide cathodes.

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Structural and Electrochemical Consequences of Sodium in the Transition-Metal Layer of O′3-Na₃Ni_1.5TeO₆

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